Berlin 2001 – wissenschaftliches Programm

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MO: Molekülphysik

MO 1: Posters Monday: Clusters, Fullerenes and Nanotubes

MO 1.16: Poster

Montag, 2. April 2001, 12:30–15:00, AT3

Ionization Potentials and Structures of Small Indium Oxide Clusters — •Sven Neukermans¹, Ewald Janssens¹, Frederik Vanhoutte¹, Xin Wang¹, Erno Vandeweert¹, Roger E. Silverans¹, Peter Lievens¹, Christian Staudt², Andreas Wucher², Armando Navarro-Vazquez³, and Paul von Rague Schleyer⁴ — ¹Laboratorium voor Vaste-Stoffysica en Magnetisme, K.U.Leuven, Belgium — ²Institut fur Laser- und Plasmaphysik, Universitat Essen, Germany — ³Departemento de Quimica Organica, Universidad de Santiago de Compostela, Spain — ⁴Computer Chemistry Annex, University of Georgia, USA

Clusters consisting of metallic atoms doped by an electronegative element are widely investigated experimentally and theoretically. In these ’hypermetalated’ systems the structural stability of the clusters (or molecules) is dominated by the high degree of ionic character of the bonding as well as bonding interactions between the ligand atoms. Current quantum chemical calculations allow extending the study objects to systems with more complicated electronic structures. In this study ionization potentials of InNO-clusters (1<N<9) are measured using the technique of threshold photo ionization spectroscopy. Geometries and structures of these small InNO-clusters are computed using density functional quantum chemical (DFT) calculations and adiabatic and vertical ionization potentials are calculated. Apart from In6O and In8O, experimentally measured values are in good agreement with preliminary theoretical calculations.